Thanks Niel,
This is filed as Bug 292 - we'll take a look at it. Thanks for the clear repo.
All the best
Ross
> On Feb 5, 2015, at 10:41 PM, Niel Henriksen <shireham.gmail.com> wrote:
>
> Hi All,
>
> I've noticed some pmemd.cuda bugs have appeared for systems I'm running
> after the most recent GPU patch for COM restraints. My system does not
> have COM restraints, but is kinda unusual in that there are three
> zero-charge, zero-LJ anchor atoms which are used to orient a host-guest
> system in the solvent box.
>
> Bugs:
> 1) GNU/CUDA 5.5/Amber14 pmemd.cuda chokes at startup with all 37
> restraints. (see mdin.37rest in repro)
>
> 2) I found that if I removed 10 restraints, GNU/CUDA5.5/Amber14/pmemd.cuda
> no longer choked (see mdin.27rest). However after completing the run it
> spit out a glibc error.
>
> 3) The is no glibc error if I remove all restraints. But if there are two
> distance restraints in the disang file and one of them is to an anchor
> atom, there is a glibc error (mdin.2rest-err). If there are two distance
> restraints but both of them are on host atoms only, there is no glibc error
> (mdin.2rest-noerr).
>
> 4) Intel compilers give the same results EXCEPT bug 1) does not occur but
> instead results in the glibc error after successfully finishing the MD job.
>
> None of these errors occur with pre-Update.10 Amber14 code. They do not
> occur for CPU code either.
>
> They DO occur with GIT development code. They do occur for GNU/CUDA 6.5.
> They do occur for GTX 580, 680, and 780s.
>
> REPRO: https://www.dropbox.com/s/k8r6ab8o7j5f2u9/gpu-rest-err.tar.gz
>
> Let me know if you need more information from me. Should I submit this to
> bugzilla?
>
> Thanks,
> --Niel
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Received on Fri Feb 06 2015 - 13:00:02 PST
